Napitane , CAS No.148152-63-0

CAS: 148152-63-0 Cat. No.: N1014361 PubChem CID: 9927709

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: C1CC(C2=C(C1)C3=C(C=C2)OCO3)CN4CCC(C4)C5=CC=CC=C5
• IUPAC Name: (3R)-3-phenyl-1-[[(6R)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-yl]methyl]pyrrolidine
• InChIKey: HAEPGZUGYMHCJE-ROUUACIJSA-N
• INCHI: 1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2/t17-,18-/m0/s1
• Isomeric SMILES: C1C[C@H](C2=C(C1)C3=C(C=C2)OCO3)CN4CC[C@@H](C4)C5=CC=CC=C5
• Alternate CAS: 148152-63-0
• PubChem CID: 9927709
• MeSH Entry Terms: 3-phenyl-1-(1',2',3',4'-tetrahydro-5',6'-methylenedioxy-1'-naphthalenylmethyl)pyrrolidine methanesulfonate;A 75200;A-75200;A75200

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Tetralins Benzodioxoles Aralkylamines N-alkylpyrrolidines Benzene and substituted derivatives Pyrroles Trialkylamines Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrolidine - Tetralin - Benzodioxole - Aralkylamine - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Pyrrole - Tertiary amine - Tertiary aliphatic amine - Acetal - Oxacycle - Azacycle - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 335.400 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 335.189 Da
• Monoisotopic Mass: 335.189 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 449.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1